2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 268554
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n12c(=O)[nH]nc1CCCC2
• Canonical SMILES: O=c1[nH]nc2n1CCCC2
• InChI: InChI=1S/C6H9N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H2,(H,8,10)
• InChIKey: VNJXPEWQUVGHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

Database IDs

• MDL Number: MFCD13178772
• PubChem SID: 164324464
• PubChem CID: 15105329

CALCULATED PROPERTIES

• Acid pKa: 10.517772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3353854
• LogD (pH = 7.4): 0.33508316
• Log P: 0.3353893
• Molar Refractivity: 35.5586 cm^3
• Polarizability: 13.453091 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%